[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate

C26H22F3NO5 — CID 166357587

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3NO5/c1-16(19-8-5-9-20(13-19)26(27,28)29)25(32)35-23(18-6-3-2-4-7-18)24(31)30-14-17-10-11-21-22(12-17)34-15-33-21/h2-13,16,23H,14-15H2,1H3,(H,30,31)
InChIKeyAGADLOFPQVAAEO-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.14
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 166357587) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID166357587
Molecular FormulaC26H22F3NO5
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3NO5/c1-16(19-8-5-9-20(13-19)26(27,28)29)25(32)35-23(18-6-3-2-4-7-18)24(31)30-14-17-10-11-21-22(12-17)34-15-33-21/h2-13,16,23H,14-15H2,1H3,(H,30,31)
InChIKeyAGADLOFPQVAAEO-UHFFFAOYSA-N
XLogP5.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45148354
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42725116
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate (CID 166357587) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate is CC(C(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is AGADLOFPQVAAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5/c1-16(19-8-5-9-20(13-19)26(27,28)29)25(32)35-23(18-6-3-2-4-7-18)24(31)30-14-17-10-11-21-22(12-17)34-15-33-21/h2-13,16,23H,14-15H2,1H3,(H,30,31).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 485.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 166357587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).